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ethyl 4-[(3alpha,5beta,7alpha,8xi,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]piperazine-1-carboxylate

Catalog ID
STL538643
SMILES CCOC(=O)N1CCN(CC1)C(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C

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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.

We do not supply quantities above 5 g.

Structure and other identifiers

2D representation rendered from the SMILES, with core physicochemical data.
Formula C31H52N2O6 MW 548.76 g/mol Purity >90% as per NMR
InChI
InChI=1S/C31H52N2O6/c1-5-39-29(38)33-14-12-32(13-15-33)27(37)9-6-19(2)22-7-8-23-28-24(18-26(36)31(22,23)4)30(3)11-10-21(34)16-20(30)17-25(28)35/h19-26,28,34-36H,5-18H2,1-4H3/t19-,20+,21-,22-,23+,24+,25-,26+,28+,30+,31-/m1/s1
InChIKey
RXIADYFOLNILQW-HNHDQWNYSA-N
Synonyms

71691965
CCOC(=O)N1CCN(CC1)C(=O)CC(C@H)((C@H)1CC(C@@H)2(C@)1(C)(C@@H)(O)C(C@H)1(C@H)2(C@H)(O)C(C@H)2(C@)1(C)CC(C@H)(C2)O)C
ethyl4((3alpha5beta7alpha8xi12alpha)3712trihydroxy24oxocholan24yl)piperazine1carboxylate
ethyl4((4~(R))4((3~(R)5~(S)7~(R)8~(R)9~(S)10~(S)12~(S)13~(R)14~(S)17~(R))3712trihydroxy1013dimethyl23456789111214151617tetradecahydro1~(H)cyclopenta(a)phenanthren17yl)pentanoyl)piperazine1carboxylate
ethyl4((R)4((3R5S7R8R9S10S12S13R14S17R)3712trihydroxy1013dimethylhexadecahydro1Hcyclopenta(a)phenanthren17yl)pentanoyl)piperazine1carboxylate
InChI=1SC31H52N2O6c153929(38)33141232(131533)27(37)9619(2)2278232824(1826(36)31(2223)4)30(3)111021(34)1620(30)1725(28)35h1926283436H518H214H3t1920+212223+24+2526+28+30+31m1s1
ZINC000072325315
ZINC72325315

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Available files

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